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A Simple Way to Predict the Products of Topochemical Photoreactions on the Basis of Force Field Calculations
Author(s) -
Angermund Klaus,
Krüger Carl,
Nolte Matthias,
Klopp Ingo
Publication year - 1991
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199113541
Subject(s) - simple (philosophy) , basis (linear algebra) , force field (fiction) , field (mathematics) , computational chemistry , solid state , state (computer science) , statistical physics , chemistry , theoretical physics , chemical physics , materials science , computer science , mathematics , physics , algorithm , pure mathematics , geometry , epistemology , artificial intelligence , philosophy
Not only topochemically allowed , but also the topochemically forbidden products that are partly formed on the photodimerization of crystalline butenolides 1 can be qualitatively correctly predicted with the modified Cohen model presented here. Thus the way is clear for the application of standardized molecular‐modeling procedures to problems in organic solid state chemistry.